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ASINEX-ZINC04535190

 MMsINC code: MMs00348947
Type: Ionized
Formula: C18H26N3O4+
SMILES:   O=C1/C(=C(/O)\C)/C(N(CC[NH2+]CCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H25N3O4/c1-12(23)15-16(13-4-6-14(7-5-13)20(2)3)21(18(25)17(15)24)10-8-19-9-11-22/h4-7,16,19,22-23H,8-11H2,1-3H3/p+1/b15-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -1.56948  SlogP: -0.3118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165775  Sterimol/B1: 2.85781  Sterimol/B2: 4.82237  Sterimol/B3: 5.86656
  Sterimol/B4: 6.84836  Sterimol/L: 15.0096 
 
 Surface and Volume Properties
  Accessible surface: 613.156  Positive charged surface: 471.845  Negative charged surface: 141.311  Volume: 343.375
  Hydrophobic surface: 419.055  Hydrophilic surface: 194.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00348940
ASINEX-ZINC04535190